CID 54718213

Chembl193237

Structural Information

Molecular Formula

C₁₈H₂₂O₃S

SMILES

CCC1=CC=CC=C1SC2=C(CC3(CCCCC3)OC2=O)O

InChI

InChI=1S/C18H22O3S/c1-2-13-8-4-5-9-15(13)22-16-14(19)12-18(21-17(16)20)10-6-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3

InChIKey

ZKTPLMMDRQSDSK-UHFFFAOYSA-N

Compound name

3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 318.12897 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.13625	172.5
[M+Na]+	341.11819	178.0
[M-H]-	317.12169	179.7
[M+NH4]+	336.16279	187.6
[M+K]+	357.09213	174.4
[M+H-H2O]+	301.12623	165.3
[M+HCOO]-	363.12717	183.4
[M+CH3COO]-	377.14282	182.4
[M+Na-2H]-	339.10364	174.0
[M]+	318.12842	170.3
[M]-	318.12952	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe